(2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C50H65N11O14 — CID 23653528

About (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 23653528) has the molecular formula C50H65N11O14 and a molecular weight of 1044.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 23653528
• Molecular Formula: C50H65N11O14
• Molecular Weight: 1044.13 g/mol
• Exact Mass: 1043.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])N1O[C@@H]1[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C50H65N11O14/c1-27(2)21-37(50(71)72)58-44(66)28(3)54-42(64)25-40(33-13-8-9-14-38(33)61(73)74)60-49(75-60)36(23-31-16-18-32(62)19-17-31)57-46(68)35(24-41(52)63)56-43(65)26-53-47(69)39-15-10-20-59(39)48(70)29(4)55-45(67)34(51)22-30-11-6-5-7-12-30/h5-9,11-14,16-19,27-29,34-37,39-40,49,62H,10,15,20-26,51H2,1-4H3,(H2,52,63)(H,53,69)(H,54,64)(H,55,67)(H,56,65)(H,57,68)(H,58,66)(H,71,72)/t28-,29-,34-,35-,36-,37-,39-,40-,49+,60?/m0/s1
• InChIKey: YOHLCFGHNAWZOM-RBACXHKHSA-N
• XLogP: -0.31
• TPSA: 380.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.13
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 23653528) is (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])N1O[C@@H]1[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YOHLCFGHNAWZOM-RBACXHKHSA-N. The full InChI is InChI=1S/C50H65N11O14/c1-27(2)21-37(50(71)72)58-44(66)28(3)54-42(64)25-40(33-13-8-9-14-38(33)61(73)74)60-49(75-60)36(23-31-16-18-32(62)19-17-31)57-46(68)35(24-41(52)63)56-43(65)26-53-47(69)39-15-10-20-59(39)48(70)29(4)55-45(67)34(51)22-30-11-6-5-7-12-30/h5-9,11-14,16-19,27-29,34-37,39-40,49,62H,10,15,20-26,51H2,1-4H3,(H2,52,63)(H,53,69)(H,54,64)(H,55,67)(H,56,65)(H,57,68)(H,58,66)(H,71,72)/t28-,29-,34-,35-,36-,37-,39-,40-,49+,60?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1044.13 g/mol, XLogP of -0.31, 27 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S)-3-[(3R)-3-[(1S)-1-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxaziridin-2-yl]-3-(2-nitrophenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23653528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).